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    Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect

    Although the static first hyperpolarizability \(\beta\) β ...

    Michel Rérat, Panaghiotis Karamanis, Bartolomeo Civalleri… in Theoretical Chemistry Accounts (2018)

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    On the dipolar electric field response of large systems

    Whereas the definition of the dipole moment operator for any finite system, independent of its size, is trivial, it is only within the last 1–2 decades that expressions have been proposed (based on the indepen...

    Michael Springborg, Bernard Kirtman in Theoretical Chemistry Accounts (2011)

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    Article

    Alkali metal do** effect on static first hyperpolarizabilities of PMI chains

    An ab initio study of the effect on nonlinear optical (NLO) properties of medium-size polymethineimine (PMI) chains caused by do** with an alkali metal atom along the backbone is presented. Both the electron...

    Ling Zhi Kang, Talgat Inerbaev, Bernard Kirtman… in Theoretical Chemistry Accounts (2011)

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    Article

    Factors determining bond angles from a classical valence bond perspective. Covalent structure of H2O

    We identify the energy contributions that govern the interorbital and internuclear angles in the classical covalent structure of H2O. The central atom valence state term plays a primary role in H2O and other AH2 ...

    Robert G. A. R. Maclagan, Bernard Kirtman in Theoretica chimica acta (1985)